5-ethyl-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidine

• ChemBase编号: 773049
• 分子式: C13H15F3N6S
• 平均质量: 344.3586096
• 单一同位素质量: 344.10310017
• SMILES: c1(sc(nn1)N1CCN(c2ncc(cn2)CC)CC1)C(F)(F)F
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N6S/c1-2-9-7-17-11(18-8-9)21-3-5-22(6-4-21)12-20-19-10(23-12)13(14,15)16/h7-8H,2-6H2,1H3
• InChIKey: SQLDVAXFUVWPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidine
• 别名: 5-ethyl-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2462258
• LogD (pH = 7.4): 3.2474687
• Log P: 3.2474847
• 摩尔折射率: 83.5431 cm^3
• 极化性: 28.932583 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.89
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4